return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for AsH3 (Arsine)

using model chemistry: B97D3/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at B97D3/6-31G
 hartrees
Energy at 0K-2236.453937
Energy at 298.15K 
HF Energy-2236.453937
Nuclear repulsion energy34.772669
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B97D3/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 2087 2087 143.85 225.71 0.00 0.00
2 A1 1071 1071 62.66 108.59 0.65 0.79
3 E 2097 2097 181.04 151.94 0.75 0.86
3 E 2097 2097 181.04 151.94 0.75 0.86
4 E 1195 1195 21.48 100.74 0.75 0.86
4 E 1195 1195 21.48 100.74 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 4871.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4871.2 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B97D3/6-31G
ABC
3.58897 3.58897 3.55620

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.075
H2 0.000 1.252 -0.820
H3 1.084 -0.626 -0.820
H4 -1.084 -0.626 -0.820

Atom - Atom Distances (Å)
  As1 H2 H3 H4
As11.53901.53901.5390
H21.53902.16882.1688
H31.53902.16882.1688
H41.53902.16882.1688

picture of Arsine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 As1 H3 89.595 H2 As1 H4 89.595
H3 As1 H4 89.595
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 As 0.082      
2 H -0.027      
3 H -0.027      
4 H -0.027      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.679 0.679
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.961 0.000 0.000
y 0.000 -19.961 0.000
z 0.000 0.000 -21.795
Traceless
 xyz
x 0.917 0.000 0.000
y 0.000 0.917 0.000
z 0.000 0.000 -1.834
Polar
3z2-r2-3.668
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.772 0.000 0.000
y 0.000 3.772 0.000
z 0.000 0.000 3.495


<r2> (average value of r2) Å2
<r2> 19.755
(<r2>)1/2 4.445